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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@642 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-06-22 16:59:17 +00:00
parent 988a4479e8
commit cea0208207
42 changed files with 245 additions and 194 deletions
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24
src/dump_custom.cpp
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@ -570,7 +570,7 @@ void DumpCustom::parse_fields(int narg, char **arg)
pack_choice[i] = &DumpCustom::pack_tag;
vtype[i] = INT;
} else if (strcmp(arg[iarg],"mol") == 0) {
if (atom->molecule == NULL)
if (!atom->molecule_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_molecule;
vtype[i] = INT;
@ -641,58 +641,58 @@ void DumpCustom::parse_fields(int narg, char **arg)
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"q") == 0) {
if (atom->q == NULL)
if (!atom->q_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_q;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"mux") == 0) {
if (atom->mu == NULL)
if (!atom->mu_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_mux;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"muy") == 0) {
if (atom->mu == NULL)
if (!atom->mu_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muy;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"muz") == 0) {
if (atom->mu == NULL)
if (!atom->mu_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatw") == 0) {
if (atom->quat == NULL)
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_quatw;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quati") == 0) {
if (atom->quat == NULL)
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_quati;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatj") == 0) {
if (atom->quat == NULL)
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_quatj;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatk") == 0) {
if (atom->quat == NULL)
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_quatk;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (atom->torque == NULL)
if (!atom->torque_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqx;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqy") == 0) {
if (atom->torque == NULL)
if (!atom->torque_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqy;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqz") == 0) {
if (atom->torque == NULL)
if (!atom->torque_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqz;
vtype[i] = DOUBLE;